Gradient copolymers by ATRP in semibatch reactors: Dynamic Monte Carlo simulation

Mamdouh Al-Harthi; Masihullah J. Khan; Sarfraz H. Abbasi; João B.P. Soares

doi:10.1002/mren.200800055

Gradient copolymers by ATRP in semibatch reactors: Dynamic Monte Carlo simulation

Mamdouh Al-Harthi^*, Masihullah J. Khan, Sarfraz H. Abbasi, João B.P. Soares

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

41 Scopus citations

Abstract

We developed a dynamic Monte Carlo model for ATRP in semibatch reactors. Semibatch reactors can be used to produce gradient copolymers even if the difference between the reactivity ratios of the comonomers is not significant by using different comonomer feed policies. The model was used to predict average molecular weights, polydispersity index, copolymer composition and complete distributions of molecular weight, chemical composition, and comonomer sequence length at any polymerization time. Two case studies, poly[styrene-co-(methyl methacrylate)] and poly[acrylonitrileco-(methyl methacrylate)], were chosen to demonstrate the effect of comonomer feed compositions on the final chemical composition distribution of the copolymer.

Original language	English
Pages (from-to)	148-159
Number of pages	12
Journal	Macromolecular Reaction Engineering
Volume	3
Issue number	4
DOIs	https://doi.org/10.1002/mren.200800055
State	Published - May 2009

Keywords

Atom-transfer radical copolymerization (ATRP)
Chain length distribution
Gradient copolymers
Living polymerisation
Monte Carlo simulation
Polymer reaction engineering
Semibatch reactors

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering
Polymers and Plastics

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10.1002/mren.200800055

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title = "Gradient copolymers by ATRP in semibatch reactors: Dynamic Monte Carlo simulation",

abstract = "We developed a dynamic Monte Carlo model for ATRP in semibatch reactors. Semibatch reactors can be used to produce gradient copolymers even if the difference between the reactivity ratios of the comonomers is not significant by using different comonomer feed policies. The model was used to predict average molecular weights, polydispersity index, copolymer composition and complete distributions of molecular weight, chemical composition, and comonomer sequence length at any polymerization time. Two case studies, poly[styrene-co-(methyl methacrylate)] and poly[acrylonitrileco-(methyl methacrylate)], were chosen to demonstrate the effect of comonomer feed compositions on the final chemical composition distribution of the copolymer.",

keywords = "Atom-transfer radical copolymerization (ATRP), Chain length distribution, Gradient copolymers, Living polymerisation, Monte Carlo simulation, Polymer reaction engineering, Semibatch reactors",

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T1 - Gradient copolymers by ATRP in semibatch reactors

T2 - Dynamic Monte Carlo simulation

AU - Al-Harthi, Mamdouh

AU - Khan, Masihullah J.

AU - Abbasi, Sarfraz H.

AU - Soares, João B.P.

PY - 2009/5

Y1 - 2009/5

N2 - We developed a dynamic Monte Carlo model for ATRP in semibatch reactors. Semibatch reactors can be used to produce gradient copolymers even if the difference between the reactivity ratios of the comonomers is not significant by using different comonomer feed policies. The model was used to predict average molecular weights, polydispersity index, copolymer composition and complete distributions of molecular weight, chemical composition, and comonomer sequence length at any polymerization time. Two case studies, poly[styrene-co-(methyl methacrylate)] and poly[acrylonitrileco-(methyl methacrylate)], were chosen to demonstrate the effect of comonomer feed compositions on the final chemical composition distribution of the copolymer.

AB - We developed a dynamic Monte Carlo model for ATRP in semibatch reactors. Semibatch reactors can be used to produce gradient copolymers even if the difference between the reactivity ratios of the comonomers is not significant by using different comonomer feed policies. The model was used to predict average molecular weights, polydispersity index, copolymer composition and complete distributions of molecular weight, chemical composition, and comonomer sequence length at any polymerization time. Two case studies, poly[styrene-co-(methyl methacrylate)] and poly[acrylonitrileco-(methyl methacrylate)], were chosen to demonstrate the effect of comonomer feed compositions on the final chemical composition distribution of the copolymer.

KW - Atom-transfer radical copolymerization (ATRP)

KW - Chain length distribution

KW - Gradient copolymers

KW - Living polymerisation

KW - Monte Carlo simulation

KW - Polymer reaction engineering

KW - Semibatch reactors

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DO - 10.1002/mren.200800055

M3 - Article

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SN - 1862-832X

VL - 3

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EP - 159

JO - Macromolecular Reaction Engineering

JF - Macromolecular Reaction Engineering

IS - 4

ER -

Gradient copolymers by ATRP in semibatch reactors: Dynamic Monte Carlo simulation

Abstract

Keywords

ASJC Scopus subject areas

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